1-methyl-3-(1H-pyrazol-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea

C13H13F3N4O — CID 47071993

IUPAC1-methyl-3-(1H-pyrazol-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCN(Cc1cccc(C(F)(F)F)c1)C(=O)Nc1cn[nH]c1
InChIInChI=1S/C13H13F3N4O/c1-20(12(21)19-11-6-17-18-7-11)8-9-3-2-4-10(5-9)13(14,15)16/h2-7H,8H2,1H3,(H,17,18)(H,19,21)
InChIKeyPPKZIHBRTIFUTJ-UHFFFAOYSA-N
MW298.27 g/mol
LogP3.09
Rot. Bonds3

About 1-methyl-3-(1H-pyrazol-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea

1-methyl-3-(1H-pyrazol-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 47071993) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 1-methyl-3-(1H-pyrazol-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-methyl-3-(1H-pyrazol-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID47071993
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name1-methyl-3-(1H-pyrazol-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCN(Cc1cccc(C(F)(F)F)c1)C(=O)Nc1cn[nH]c1
InChIInChI=1S/C13H13F3N4O/c1-20(12(21)19-11-6-17-18-7-11)8-9-3-2-4-10(5-9)13(14,15)16/h2-7H,8H2,1H3,(H,17,18)(H,19,21)
InChIKeyPPKZIHBRTIFUTJ-UHFFFAOYSA-N
XLogP3.09
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-3-(1,2-oxazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 167858306
N-(1H-pyrazol-4-yl)-3-(trifluoromethyl)benzamide
CID 43429418
3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 46986444
1-[(4-fluorophenyl)methyl]-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 51274161
1-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 117077809
1-methyl-3-(2-oxopyrrolidin-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 122569454
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyridazine-4-carboxamide
CID 29182024
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 86874108
1-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 33253657
N-methyl-2,3-dioxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-dihydroquinoxaline-6-carboxamide
CID 51123670
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1H-pyrazol-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-methyl-3-(1H-pyrazol-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 47071993) is 1-methyl-3-(1H-pyrazol-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-methyl-3-(1H-pyrazol-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-methyl-3-(1H-pyrazol-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea is CN(Cc1cccc(C(F)(F)F)c1)C(=O)Nc1cn[nH]c1.
What is the InChIKey of 1-methyl-3-(1H-pyrazol-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is PPKZIHBRTIFUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c1-20(12(21)19-11-6-17-18-7-11)8-9-3-2-4-10(5-9)13(14,15)16/h2-7H,8H2,1H3,(H,17,18)(H,19,21).
What are the key properties of 1-methyl-3-(1H-pyrazol-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
1-methyl-3-(1H-pyrazol-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 298.27 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1H-pyrazol-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 47071993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).